REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bun_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLINFMEMIR YTIPCEKTWG EYADYGcYcG AGGSGRPIDA LDRccYVHDN DATA SEQUENCE cYGDAEKKHK cNPKTQSYSY KLTKRTIIcY GAAGTcARIV cDcDRTAALc DATA SEQUENCE FGNSEYIEGH KNIDTARFcQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.602 175.510 0.153 0.000 1.280 1 N CA 0.000 53.131 53.050 0.135 0.000 0.885 1 N CB 0.000 38.524 38.487 0.062 0.000 1.341 2 L N 2.979 124.299 121.223 0.162 0.000 2.011 2 L HA -0.225 4.115 4.340 -0.001 0.000 0.225 2 L C 1.229 178.136 176.870 0.062 0.000 1.084 2 L CA 2.199 57.144 54.840 0.174 0.000 0.791 2 L CB -0.627 41.526 42.059 0.157 0.000 0.898 2 L HN 0.773 nan 8.230 nan 0.000 0.440 3 I N 0.711 121.288 120.570 0.013 0.000 2.236 3 I HA -0.347 3.823 4.170 -0.001 0.000 0.249 3 I C 2.196 178.265 176.117 -0.079 0.000 1.102 3 I CA 2.043 63.314 61.300 -0.048 0.000 1.365 3 I CB -0.775 37.208 38.000 -0.029 0.000 1.051 3 I HN 0.446 nan 8.210 nan 0.000 0.420 4 N N -0.578 118.082 118.700 -0.068 0.000 2.171 4 N HA -0.165 4.574 4.740 -0.001 0.000 0.184 4 N C 1.822 177.224 175.510 -0.179 0.000 1.021 4 N CA 0.729 53.661 53.050 -0.196 0.000 0.854 4 N CB -0.377 37.887 38.487 -0.373 0.000 0.994 4 N HN 0.144 nan 8.380 nan 0.000 0.426 5 F N 1.976 121.798 119.950 -0.214 0.000 2.091 5 F HA -0.103 4.423 4.527 -0.001 0.000 0.299 5 F C 2.003 177.546 175.800 -0.429 0.000 1.103 5 F CA 1.361 59.207 58.000 -0.256 0.000 1.228 5 F CB -0.532 38.381 39.000 -0.145 0.000 0.984 5 F HN 0.008 nan 8.300 nan 0.000 0.477 6 M N -0.510 118.767 119.600 -0.537 0.000 2.080 6 M HA -0.223 4.256 4.480 -0.001 0.000 0.260 6 M C 2.087 178.074 176.300 -0.521 0.000 1.068 6 M CA 2.007 56.769 55.300 -0.897 0.000 1.109 6 M CB -0.642 31.431 32.600 -0.878 0.000 1.342 6 M HN 0.025 nan 8.290 nan 0.000 0.405 7 E N 0.653 120.665 120.200 -0.313 0.000 2.058 7 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 7 E C 1.861 178.363 176.600 -0.164 0.000 0.997 7 E CA 1.699 57.993 56.400 -0.176 0.000 0.801 7 E CB -0.189 29.470 29.700 -0.068 0.000 0.746 7 E HN 0.397 nan 8.360 nan 0.000 0.450 8 M N -0.555 118.905 119.600 -0.233 0.000 2.117 8 M HA -0.171 4.308 4.480 -0.001 0.000 0.262 8 M C 1.747 177.960 176.300 -0.145 0.000 1.065 8 M CA 0.917 56.121 55.300 -0.160 0.000 1.114 8 M CB -0.158 32.352 32.600 -0.150 0.000 1.361 8 M HN 0.170 nan 8.290 nan 0.000 0.408 9 I N 0.013 120.378 120.570 -0.341 0.000 2.202 9 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 9 I C 2.439 178.442 176.117 -0.191 0.000 1.091 9 I CA 1.445 62.528 61.300 -0.362 0.000 1.368 9 I CB -1.248 36.424 38.000 -0.546 0.000 1.058 9 I HN 0.301 nan 8.210 nan 0.000 0.410 10 R N 0.666 121.064 120.500 -0.170 0.000 2.170 10 R HA -0.261 4.078 4.340 -0.001 0.000 0.242 10 R C 2.146 178.457 176.300 0.018 0.000 1.145 10 R CA 1.700 57.762 56.100 -0.063 0.000 0.984 10 R CB -0.952 29.306 30.300 -0.070 0.000 0.869 10 R HN 0.393 nan 8.270 nan 0.000 0.455 11 Y N -0.055 120.182 120.300 -0.105 0.000 2.500 11 Y HA 0.139 4.689 4.550 -0.001 0.000 0.270 11 Y C 1.480 177.348 175.900 -0.054 0.000 1.134 11 Y CA 1.282 59.345 58.100 -0.062 0.000 1.293 11 Y CB 0.461 38.896 38.460 -0.042 0.000 1.063 11 Y HN 0.326 nan 8.280 nan 0.000 0.534 12 T N -2.208 112.297 114.554 -0.081 0.000 2.955 12 T HA 0.194 4.543 4.350 -0.001 0.000 0.251 12 T C 0.716 175.359 174.700 -0.095 0.000 1.002 12 T CA 0.198 62.231 62.100 -0.112 0.000 0.970 12 T CB -0.812 68.039 68.868 -0.028 0.000 1.091 12 T HN 0.221 nan 8.240 nan 0.000 0.495 13 I N 1.507 122.010 120.570 -0.111 0.000 2.779 13 I HA 0.446 4.615 4.170 -0.001 0.000 0.285 13 I C -2.237 173.855 176.117 -0.041 0.000 1.134 13 I CA -2.314 58.931 61.300 -0.092 0.000 1.398 13 I CB -0.002 37.853 38.000 -0.243 0.000 1.404 13 I HN -0.123 nan 8.210 nan 0.000 0.587 14 P HA -0.016 nan 4.420 nan 0.000 0.266 14 P C 0.582 177.871 177.300 -0.018 0.000 1.193 14 P CA -0.133 62.961 63.100 -0.010 0.000 0.770 14 P CB 0.583 32.287 31.700 0.007 0.000 0.836 15 C N 1.812 121.093 119.300 -0.031 0.000 2.391 15 C HA -0.159 4.301 4.460 -0.001 0.000 0.276 15 C C 2.643 177.624 174.990 -0.014 0.000 1.217 15 C CA 1.455 60.457 59.018 -0.026 0.000 1.766 15 C CB -1.674 26.048 27.740 -0.029 0.000 2.046 15 C HN 0.737 nan 8.230 nan 0.000 0.475 16 E N 0.631 120.820 120.200 -0.019 0.000 2.268 16 E HA -0.056 4.293 4.350 -0.001 0.000 0.195 16 E C 0.986 177.569 176.600 -0.029 0.000 0.995 16 E CA 0.944 57.330 56.400 -0.023 0.000 0.836 16 E CB 0.049 29.732 29.700 -0.029 0.000 0.763 16 E HN 0.517 nan 8.360 nan 0.000 0.491 17 K N -0.673 119.712 120.400 -0.025 0.000 2.179 17 K HA 0.343 4.663 4.320 -0.001 0.000 0.238 17 K C -0.314 176.311 176.600 0.043 0.000 1.033 17 K CA 0.141 56.412 56.287 -0.027 0.000 0.926 17 K CB 1.219 33.718 32.500 -0.002 0.000 1.151 17 K HN 0.091 nan 8.250 nan 0.000 0.492 18 T N -3.982 110.625 114.554 0.088 0.000 2.841 18 T HA 0.134 4.484 4.350 -0.001 0.000 0.296 18 T C 0.306 175.183 174.700 0.295 0.000 1.166 18 T CA -0.943 61.248 62.100 0.150 0.000 1.007 18 T CB 0.438 69.364 68.868 0.096 0.000 1.253 18 T HN 0.795 nan 8.240 nan 0.000 0.511 19 W N 1.260 122.612 121.300 0.087 0.000 2.325 19 W HA -0.101 4.558 4.660 -0.001 0.000 0.299 19 W C 1.802 178.417 176.519 0.160 0.000 1.215 19 W CA 1.714 59.121 57.345 0.105 0.000 1.244 19 W CB -0.748 28.720 29.460 0.013 0.000 1.140 19 W HN 0.978 nan 8.180 nan 0.000 0.523 20 G N 0.623 109.393 108.800 -0.049 0.000 2.442 20 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.219 20 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.219 20 G C 1.271 176.077 174.900 -0.158 0.000 1.141 20 G CA 1.037 46.025 45.100 -0.188 0.000 0.763 20 G HN 0.435 nan 8.290 nan 0.000 0.554 21 E N -0.916 119.234 120.200 -0.083 0.000 2.409 21 E HA -0.034 4.315 4.350 -0.001 0.000 0.198 21 E C 1.278 177.756 176.600 -0.204 0.000 1.024 21 E CA 0.431 56.744 56.400 -0.145 0.000 0.861 21 E CB -0.040 29.440 29.700 -0.365 0.000 0.788 21 E HN 0.700 nan 8.360 nan 0.000 0.521 22 Y N -1.279 118.937 120.300 -0.139 0.000 2.442 22 Y HA 0.263 4.812 4.550 -0.001 0.000 0.250 22 Y C 2.002 177.709 175.900 -0.321 0.000 1.113 22 Y CA 0.213 58.222 58.100 -0.153 0.000 1.273 22 Y CB 0.393 38.840 38.460 -0.021 0.000 1.138 22 Y HN 0.016 nan 8.280 nan 0.000 0.522 23 A N -0.342 122.212 122.820 -0.444 0.000 1.930 23 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 23 A C 0.386 177.874 177.584 -0.159 0.000 1.175 23 A CA 1.887 53.626 52.037 -0.496 0.000 0.627 23 A CB -0.196 18.435 19.000 -0.615 0.000 0.815 23 A HN 0.272 nan 8.150 nan 0.000 0.443 24 D N -1.872 118.477 120.400 -0.084 0.000 2.400 24 D HA 0.426 5.065 4.640 -0.001 0.000 0.272 24 D C -1.441 174.878 176.300 0.031 0.000 1.220 24 D CA -0.346 53.641 54.000 -0.021 0.000 0.897 24 D CB 0.069 40.846 40.800 -0.038 0.000 1.134 24 D HN 0.221 nan 8.370 nan 0.000 0.507 25 Y N 2.509 122.747 120.300 -0.103 0.000 2.477 25 Y HA 0.543 5.093 4.550 -0.001 0.000 0.347 25 Y C 0.838 176.666 175.900 -0.119 0.000 0.981 25 Y CA 0.450 58.464 58.100 -0.144 0.000 1.033 25 Y CB 1.672 40.005 38.460 -0.212 0.000 1.245 25 Y HN 0.505 nan 8.280 nan 0.000 0.455 26 G N 2.340 110.804 108.800 -0.561 0.000 2.578 26 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.275 26 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.275 26 G C 0.748 175.544 174.900 -0.174 0.000 1.271 26 G CA 0.137 45.006 45.100 -0.385 0.000 0.941 26 G HN 0.977 nan 8.290 nan 0.000 0.564 27 c N -1.652 116.895 118.600 -0.089 0.000 2.551 27 c HA 0.359 4.928 4.570 -0.001 0.000 0.277 27 c C 2.133 176.043 174.090 -0.300 0.000 1.349 27 c CA 1.473 57.703 56.329 -0.164 0.000 1.750 27 c CB -0.996 41.429 42.510 -0.141 0.000 2.058 27 c HN 0.503 nan 8.230 nan 0.000 0.518 28 Y N -1.186 119.173 120.300 0.097 0.000 2.430 28 Y HA 0.245 4.794 4.550 -0.001 0.000 0.254 28 Y C 1.462 177.461 175.900 0.165 0.000 1.088 28 Y CA -0.354 57.837 58.100 0.151 0.000 1.267 28 Y CB -0.241 38.356 38.460 0.228 0.000 1.204 28 Y HN 0.089 nan 8.280 nan 0.000 0.515 29 c N 2.437 121.206 118.600 0.281 0.000 2.663 29 c HA 0.556 5.125 4.570 -0.001 0.000 0.398 29 c C 1.206 175.397 174.090 0.169 0.000 1.356 29 c CA 0.603 57.085 56.329 0.256 0.000 1.629 29 c CB -1.454 41.185 42.510 0.215 0.000 2.402 29 c HN 0.812 nan 8.230 nan 0.000 0.598 30 G N 2.407 111.326 108.800 0.198 0.000 2.306 30 G HA2 0.387 4.346 3.960 -0.001 0.000 0.262 30 G HA3 0.387 4.346 3.960 -0.001 0.000 0.262 30 G C -0.562 174.439 174.900 0.169 0.000 1.263 30 G CA -0.265 44.917 45.100 0.136 0.000 1.088 30 G HN 1.300 nan 8.290 nan 0.000 0.489 31 A N 0.135 123.032 122.820 0.127 0.000 2.451 31 A HA 0.801 5.120 4.320 -0.001 0.000 0.266 31 A C 1.651 179.292 177.584 0.095 0.000 1.119 31 A CA 2.021 54.133 52.037 0.125 0.000 0.786 31 A CB -0.337 18.726 19.000 0.105 0.000 1.061 31 A HN 2.851 nan 8.150 nan 0.000 0.503 32 G N 1.522 110.390 108.800 0.114 0.000 2.593 32 G HA2 0.478 4.437 3.960 -0.001 0.000 0.237 32 G HA3 0.478 4.437 3.960 -0.001 0.000 0.237 32 G C 0.623 175.561 174.900 0.063 0.000 1.312 32 G CA 0.015 45.167 45.100 0.087 0.000 0.896 32 G HN 2.919 nan 8.290 nan 0.000 0.574 33 G N -2.410 106.352 108.800 -0.062 0.000 2.321 33 G HA2 0.759 4.718 3.960 -0.001 0.000 0.298 33 G HA3 0.759 4.718 3.960 -0.001 0.000 0.298 33 G C -0.489 174.171 174.900 -0.400 0.000 1.385 33 G CA 1.118 45.945 45.100 -0.455 0.000 0.856 33 G HN 2.945 nan 8.290 nan 0.000 0.584 34 S N -1.420 113.864 115.700 -0.694 0.000 2.611 34 S HA 0.919 5.388 4.470 -0.001 0.000 0.270 34 S C 0.634 175.162 174.600 -0.119 0.000 1.131 34 S CA 0.654 58.745 58.200 -0.181 0.000 0.826 34 S CB 1.103 64.240 63.200 -0.105 0.000 1.095 34 S HN 3.091 nan 8.310 nan 0.000 0.461 35 G N 1.661 110.511 108.800 0.084 0.000 2.539 35 G HA2 0.010 3.969 3.960 -0.001 0.000 0.256 35 G HA3 0.010 3.969 3.960 -0.001 0.000 0.256 35 G C -0.837 174.208 174.900 0.242 0.000 1.233 35 G CA 0.286 45.449 45.100 0.103 0.000 0.936 35 G HN 1.067 nan 8.290 nan 0.000 0.571 36 R N 1.126 121.721 120.500 0.158 0.000 2.803 36 R HA 0.675 5.014 4.340 -0.001 0.000 0.276 36 R C -2.307 174.056 176.300 0.106 0.000 0.978 36 R CA -1.441 54.693 56.100 0.056 0.000 0.939 36 R CB 1.455 31.715 30.300 -0.067 0.000 1.179 36 R HN 0.546 nan 8.270 nan 0.000 0.472 37 P HA -0.003 nan 4.420 nan 0.000 0.267 37 P C 0.317 177.595 177.300 -0.037 0.000 1.205 37 P CA -0.061 63.075 63.100 0.060 0.000 0.765 37 P CB 0.752 32.423 31.700 -0.049 0.000 0.828 38 I N 2.371 122.890 120.570 -0.084 0.000 2.439 38 I HA -0.120 4.049 4.170 -0.001 0.000 0.251 38 I C 0.772 176.775 176.117 -0.189 0.000 1.139 38 I CA 1.810 62.981 61.300 -0.215 0.000 1.438 38 I CB -0.246 37.471 38.000 -0.473 0.000 1.085 38 I HN 0.464 nan 8.210 nan 0.000 0.427 39 D N -1.806 118.530 120.400 -0.106 0.000 2.867 39 D HA 0.394 5.033 4.640 -0.001 0.000 0.308 39 D C 0.973 177.297 176.300 0.040 0.000 1.202 39 D CA 0.048 54.051 54.000 0.005 0.000 1.035 39 D CB 0.268 41.139 40.800 0.117 0.000 1.427 39 D HN -0.092 nan 8.370 nan 0.000 0.570 40 A N -0.320 122.531 122.820 0.052 0.000 1.865 40 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 40 A C 2.079 179.685 177.584 0.037 0.000 1.191 40 A CA 2.206 54.268 52.037 0.041 0.000 0.623 40 A CB -1.055 17.968 19.000 0.037 0.000 0.826 40 A HN 0.490 nan 8.150 nan 0.000 0.444 41 L N 0.122 121.347 121.223 0.003 0.000 2.079 41 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 41 L C 1.831 178.672 176.870 -0.049 0.000 1.081 41 L CA 2.686 57.452 54.840 -0.123 0.000 0.752 41 L CB -0.743 41.081 42.059 -0.392 0.000 0.896 41 L HN 0.440 nan 8.230 nan 0.000 0.433 42 D N -0.939 119.530 120.400 0.115 0.000 2.144 42 D HA -0.186 4.453 4.640 -0.001 0.000 0.200 42 D C 2.243 178.651 176.300 0.180 0.000 0.978 42 D CA 0.573 54.685 54.000 0.188 0.000 0.833 42 D CB -0.070 40.830 40.800 0.166 0.000 0.961 42 D HN 0.081 nan 8.370 nan 0.000 0.470 43 R N 0.207 120.775 120.500 0.114 0.000 2.117 43 R HA -0.109 4.231 4.340 -0.001 0.000 0.243 43 R C 2.234 178.648 176.300 0.190 0.000 1.143 43 R CA 0.787 56.956 56.100 0.116 0.000 0.968 43 R CB -1.137 29.201 30.300 0.063 0.000 0.863 43 R HN 0.324 nan 8.270 nan 0.000 0.444 44 c N -0.776 117.938 118.600 0.191 0.000 2.429 44 c HA -0.131 4.438 4.570 -0.001 0.000 0.277 44 c C 2.976 177.306 174.090 0.400 0.000 1.262 44 c CA 0.662 57.172 56.329 0.301 0.000 1.733 44 c CB -1.129 41.618 42.510 0.394 0.000 2.010 44 c HN 0.555 nan 8.230 nan 0.000 0.483 45 c N -0.939 117.903 118.600 0.403 0.000 2.440 45 c HA -0.102 4.467 4.570 -0.001 0.000 0.278 45 c C 2.527 176.795 174.090 0.296 0.000 1.295 45 c CA 0.776 57.367 56.329 0.436 0.000 1.738 45 c CB -1.628 41.139 42.510 0.427 0.000 1.987 45 c HN 0.703 nan 8.230 nan 0.000 0.492 46 Y N 1.695 122.028 120.300 0.055 0.000 2.145 46 Y HA -0.156 4.393 4.550 -0.001 0.000 0.286 46 Y C 2.325 178.153 175.900 -0.120 0.000 1.145 46 Y CA 1.691 59.640 58.100 -0.251 0.000 1.148 46 Y CB -0.364 37.836 38.460 -0.433 0.000 0.981 46 Y HN 0.111 nan 8.280 nan 0.000 0.507 47 V N 0.435 120.371 119.914 0.037 0.000 2.970 47 V HA -0.245 3.875 4.120 -0.001 0.000 0.260 47 V C 2.313 178.386 176.094 -0.034 0.000 1.100 47 V CA 2.037 64.329 62.300 -0.013 0.000 1.122 47 V CB -0.887 30.995 31.823 0.098 0.000 0.721 47 V HN 0.595 nan 8.190 nan 0.000 0.483 48 H N -0.008 119.006 119.070 -0.094 0.000 2.384 48 H HA -0.090 4.465 4.556 -0.001 0.000 0.300 48 H C 1.935 177.099 175.328 -0.273 0.000 1.057 48 H CA 1.429 57.364 56.048 -0.190 0.000 1.370 48 H CB 0.323 29.997 29.762 -0.147 0.000 1.417 48 H HN 0.347 nan 8.280 nan 0.000 0.527 49 D N 0.356 120.627 120.400 -0.216 0.000 2.144 49 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 49 D C 1.918 178.097 176.300 -0.201 0.000 0.984 49 D CA 0.771 54.653 54.000 -0.196 0.000 0.834 49 D CB -0.392 40.369 40.800 -0.065 0.000 0.955 49 D HN 0.437 nan 8.370 nan 0.000 0.465 50 N N -0.491 118.039 118.700 -0.283 0.000 2.039 50 N HA -0.148 4.591 4.740 -0.001 0.000 0.193 50 N C 1.933 177.364 175.510 -0.131 0.000 1.044 50 N CA 1.343 54.250 53.050 -0.239 0.000 0.847 50 N CB -0.116 38.197 38.487 -0.290 0.000 1.030 50 N HN 0.100 nan 8.380 nan 0.000 0.422 51 c N -0.033 118.488 118.600 -0.131 0.000 2.398 51 c HA -0.167 4.402 4.570 -0.001 0.000 0.276 51 c C 2.310 176.402 174.090 0.004 0.000 1.222 51 c CA 0.749 57.034 56.329 -0.073 0.000 1.746 51 c CB -1.581 40.872 42.510 -0.095 0.000 2.039 51 c HN 0.510 nan 8.230 nan 0.000 0.470 52 Y N 1.078 121.202 120.300 -0.293 0.000 2.274 52 Y HA 0.045 4.594 4.550 -0.001 0.000 0.290 52 Y C 2.615 178.429 175.900 -0.144 0.000 1.145 52 Y CA 1.400 59.352 58.100 -0.248 0.000 1.203 52 Y CB -1.284 37.001 38.460 -0.291 0.000 0.984 52 Y HN 0.429 nan 8.280 nan 0.000 0.533 53 G N -0.702 108.116 108.800 0.029 0.000 2.403 53 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.216 53 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.216 53 G C 1.183 176.074 174.900 -0.015 0.000 1.154 53 G CA 0.954 46.053 45.100 -0.002 0.000 0.784 53 G HN 0.264 nan 8.290 nan 0.000 0.538 54 D N 0.692 121.079 120.400 -0.021 0.000 2.269 54 D HA 0.120 4.759 4.640 -0.001 0.000 0.208 54 D C 2.621 178.922 176.300 0.002 0.000 0.963 54 D CA 0.908 54.899 54.000 -0.014 0.000 0.864 54 D CB -0.083 40.707 40.800 -0.015 0.000 0.936 54 D HN 0.312 nan 8.370 nan 0.000 0.505 55 A N 0.395 123.205 122.820 -0.018 0.000 1.930 55 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 55 A C 2.061 179.631 177.584 -0.024 0.000 1.176 55 A CA 1.036 53.058 52.037 -0.026 0.000 0.632 55 A CB -0.320 18.607 19.000 -0.122 0.000 0.819 55 A HN 0.180 nan 8.150 nan 0.000 0.445 56 E N 0.073 120.245 120.200 -0.046 0.000 2.072 56 E HA -0.161 4.188 4.350 -0.001 0.000 0.190 56 E C 1.706 178.299 176.600 -0.012 0.000 0.982 56 E CA 1.204 57.581 56.400 -0.039 0.000 0.803 56 E CB 0.005 29.682 29.700 -0.039 0.000 0.755 56 E HN 0.643 nan 8.360 nan 0.000 0.453 57 K N 0.392 120.787 120.400 -0.008 0.000 2.079 57 K HA 0.023 4.342 4.320 -0.001 0.000 0.214 57 K C 2.169 178.760 176.600 -0.015 0.000 1.024 57 K CA 0.062 56.343 56.287 -0.010 0.000 0.948 57 K CB -0.307 32.186 32.500 -0.012 0.000 0.830 57 K HN -0.161 nan 8.250 nan 0.000 0.452 58 K N 0.615 121.001 120.400 -0.024 0.000 2.242 58 K HA -0.224 4.095 4.320 -0.001 0.000 0.206 58 K C 0.995 177.526 176.600 -0.116 0.000 1.045 58 K CA 1.628 57.876 56.287 -0.065 0.000 0.930 58 K CB -0.009 32.461 32.500 -0.049 0.000 0.726 58 K HN 0.331 nan 8.250 nan 0.000 0.462 59 H N -0.030 119.015 119.070 -0.041 0.000 3.230 59 H HA 0.064 4.619 4.556 -0.001 0.000 0.259 59 H C -0.320 174.981 175.328 -0.046 0.000 1.195 59 H CA 0.552 56.574 56.048 -0.043 0.000 1.112 59 H CB 0.407 30.138 29.762 -0.052 0.000 1.638 59 H HN 0.208 nan 8.280 nan 0.000 0.624 60 K N 0.137 120.579 120.400 0.071 0.000 3.156 60 K HA -0.177 4.143 4.320 -0.001 0.000 0.266 60 K C -0.771 175.834 176.600 0.009 0.000 0.966 60 K CA 0.962 57.267 56.287 0.029 0.000 0.719 60 K CB -3.068 29.447 32.500 0.024 0.000 1.333 60 K HN 0.180 nan 8.250 nan 0.000 0.468 61 c N 0.141 118.728 118.600 -0.021 0.000 2.667 61 c HA 0.528 5.097 4.570 -0.001 0.000 0.323 61 c C 0.143 174.179 174.090 -0.090 0.000 1.214 61 c CA -1.228 55.063 56.329 -0.063 0.000 1.721 61 c CB 1.485 43.932 42.510 -0.106 0.000 2.275 61 c HN 0.584 nan 8.230 nan 0.000 0.491 62 N N 1.381 120.025 118.700 -0.094 0.000 2.678 62 N HA 0.344 5.083 4.740 -0.001 0.000 0.231 62 N C -1.781 173.625 175.510 -0.173 0.000 1.038 62 N CA -2.113 50.876 53.050 -0.102 0.000 0.932 62 N CB 0.773 39.228 38.487 -0.053 0.000 1.176 62 N HN 0.338 nan 8.380 nan 0.000 0.511 63 P HA -0.210 nan 4.420 nan 0.000 0.214 63 P C 0.690 177.737 177.300 -0.422 0.000 1.163 63 P CA 1.856 64.571 63.100 -0.641 0.000 0.889 63 P CB 0.110 31.026 31.700 -1.306 0.000 0.790 64 K N -0.694 119.591 120.400 -0.192 0.000 2.574 64 K HA -0.016 4.304 4.320 -0.001 0.000 0.193 64 K C 0.975 177.598 176.600 0.038 0.000 1.035 64 K CA 1.715 58.023 56.287 0.035 0.000 0.982 64 K CB -0.866 31.709 32.500 0.126 0.000 0.795 64 K HN 0.269 nan 8.250 nan 0.000 0.491 65 T N -4.204 110.346 114.554 -0.007 0.000 2.966 65 T HA -0.014 4.335 4.350 -0.001 0.000 0.254 65 T C 0.460 175.173 174.700 0.022 0.000 0.961 65 T CA -0.468 61.641 62.100 0.015 0.000 0.915 65 T CB -0.007 68.865 68.868 0.007 0.000 1.186 65 T HN 0.065 nan 8.240 nan 0.000 0.505 66 Q N 2.942 122.746 119.800 0.006 0.000 2.398 66 Q HA 0.225 4.565 4.340 -0.001 0.000 0.329 66 Q C -0.002 176.096 176.000 0.163 0.000 1.079 66 Q CA 0.254 56.086 55.803 0.049 0.000 1.041 66 Q CB 0.224 28.955 28.738 -0.011 0.000 1.084 66 Q HN 0.465 nan 8.270 nan 0.000 0.386 67 S N 3.687 119.458 115.700 0.117 0.000 2.616 67 S HA 0.770 5.239 4.470 -0.001 0.000 0.277 67 S C -1.327 173.395 174.600 0.204 0.000 1.234 67 S CA -0.241 58.002 58.200 0.071 0.000 1.028 67 S CB 0.205 63.415 63.200 0.016 0.000 0.988 67 S HN 0.561 nan 8.310 nan 0.000 0.522 68 Y N -0.334 119.997 120.300 0.052 0.000 2.779 68 Y HA 0.593 5.142 4.550 -0.001 0.000 0.340 68 Y C -0.879 175.082 175.900 0.102 0.000 1.252 68 Y CA -1.176 56.962 58.100 0.063 0.000 1.072 68 Y CB 0.406 38.898 38.460 0.052 0.000 1.343 68 Y HN 0.526 nan 8.280 nan 0.000 0.450 69 S N 1.213 117.095 115.700 0.305 0.000 2.442 69 S HA 0.763 5.232 4.470 -0.001 0.000 0.297 69 S C -1.336 173.445 174.600 0.301 0.000 1.131 69 S CA -0.424 57.889 58.200 0.188 0.000 1.092 69 S CB 0.301 63.624 63.200 0.205 0.000 0.998 69 S HN 1.206 nan 8.310 nan 0.000 0.478 70 Y N -0.099 120.246 120.300 0.076 0.000 2.513 70 Y HA 0.743 5.293 4.550 -0.001 0.000 0.340 70 Y C -1.061 174.793 175.900 -0.076 0.000 1.055 70 Y CA -1.187 56.910 58.100 -0.005 0.000 1.020 70 Y CB 1.386 39.916 38.460 0.116 0.000 1.301 70 Y HN 0.768 nan 8.280 nan 0.000 0.453 71 K N 4.478 124.833 120.400 -0.074 0.000 2.397 71 K HA 0.645 4.964 4.320 -0.001 0.000 0.253 71 K C -1.928 174.636 176.600 -0.061 0.000 0.932 71 K CA -0.776 55.448 56.287 -0.104 0.000 0.795 71 K CB 1.417 33.895 32.500 -0.037 0.000 1.159 71 K HN 0.947 nan 8.250 nan 0.000 0.424 72 L N 4.436 125.574 121.223 -0.142 0.000 2.276 72 L HA 0.477 4.817 4.340 -0.001 0.000 0.286 72 L C -0.507 176.211 176.870 -0.253 0.000 1.024 72 L CA -0.560 54.073 54.840 -0.345 0.000 0.826 72 L CB 1.377 42.971 42.059 -0.774 0.000 1.211 72 L HN 0.848 nan 8.230 nan 0.000 0.422 73 T N -1.190 113.334 114.554 -0.049 0.000 2.885 73 T HA 0.406 4.755 4.350 -0.001 0.000 0.322 73 T C -0.312 174.489 174.700 0.168 0.000 1.387 73 T CA -1.071 61.073 62.100 0.072 0.000 1.041 73 T CB 1.833 70.726 68.868 0.042 0.000 1.287 73 T HN 0.369 nan 8.240 nan 0.000 0.491 74 K N 0.666 121.162 120.400 0.160 0.000 3.035 74 K HA -0.195 4.124 4.320 -0.001 0.000 0.262 74 K C 0.699 177.377 176.600 0.130 0.000 1.024 74 K CA 1.059 57.419 56.287 0.120 0.000 0.748 74 K CB -1.756 30.792 32.500 0.080 0.000 1.247 74 K HN 0.835 nan 8.250 nan 0.000 0.482 75 R N -2.244 118.371 120.500 0.193 0.000 4.000 75 R HA -0.247 4.092 4.340 -0.001 0.000 0.362 75 R C 0.168 176.546 176.300 0.131 0.000 1.183 75 R CA 1.749 57.852 56.100 0.004 0.000 1.011 75 R CB -1.688 28.564 30.300 -0.079 0.000 1.501 75 R HN 0.760 nan 8.270 nan 0.000 0.553 76 T N -2.895 111.834 114.554 0.292 0.000 2.724 76 T HA 0.828 5.178 4.350 -0.001 0.000 0.274 76 T C 0.054 174.885 174.700 0.218 0.000 0.984 76 T CA -0.968 61.257 62.100 0.208 0.000 1.024 76 T CB 2.052 70.982 68.868 0.104 0.000 1.320 76 T HN 0.111 nan 8.240 nan 0.000 0.555 77 I N 0.956 121.588 120.570 0.104 0.000 2.686 77 I HA 0.553 4.723 4.170 -0.001 0.000 0.295 77 I C -0.930 175.176 176.117 -0.019 0.000 1.114 77 I CA -1.335 59.991 61.300 0.044 0.000 1.038 77 I CB 2.305 40.336 38.000 0.053 0.000 1.238 77 I HN 0.786 nan 8.210 nan 0.000 0.420 78 I N 1.499 122.012 120.570 -0.094 0.000 2.512 78 I HA 0.558 4.727 4.170 -0.001 0.000 0.287 78 I C -0.914 174.978 176.117 -0.376 0.000 1.069 78 I CA -0.495 60.666 61.300 -0.231 0.000 1.056 78 I CB 1.709 39.530 38.000 -0.298 0.000 1.229 78 I HN 0.468 nan 8.210 nan 0.000 0.429 79 c N 5.265 123.717 118.600 -0.246 0.000 2.415 79 c HA 0.349 4.918 4.570 -0.001 0.000 0.369 79 c C 0.830 174.803 174.090 -0.195 0.000 1.279 79 c CA -0.083 56.152 56.329 -0.156 0.000 1.886 79 c CB -0.319 42.151 42.510 -0.067 0.000 2.468 79 c HN 0.778 nan 8.230 nan 0.000 0.553 80 Y N 1.474 121.820 120.300 0.076 0.000 2.462 80 Y HA 0.222 4.771 4.550 -0.001 0.000 0.261 80 Y C 1.923 177.842 175.900 0.032 0.000 1.146 80 Y CA 0.067 58.191 58.100 0.041 0.000 1.283 80 Y CB -0.863 37.613 38.460 0.026 0.000 1.090 80 Y HN 0.866 nan 8.280 nan 0.000 0.526 81 G N 0.878 109.776 108.800 0.163 0.000 2.568 81 G HA2 0.206 4.165 3.960 -0.001 0.000 0.231 81 G HA3 0.206 4.165 3.960 -0.001 0.000 0.231 81 G C 0.120 175.056 174.900 0.060 0.000 1.261 81 G CA -0.010 45.148 45.100 0.096 0.000 0.855 81 G HN 0.416 nan 8.290 nan 0.000 0.576 82 A N 1.596 124.438 122.820 0.037 0.000 2.515 82 A HA 0.504 4.823 4.320 -0.001 0.000 0.263 82 A C 1.332 178.916 177.584 0.000 0.000 1.096 82 A CA 0.402 52.451 52.037 0.020 0.000 0.769 82 A CB -0.201 18.804 19.000 0.009 0.000 1.040 82 A HN 2.092 nan 8.150 nan 0.000 0.505 83 A N 2.885 125.709 122.820 0.006 0.000 3.132 83 A HA 0.402 4.722 4.320 -0.001 0.000 0.288 83 A C 1.473 179.048 177.584 -0.015 0.000 1.959 83 A CA 0.999 53.033 52.037 -0.005 0.000 1.374 83 A CB -1.259 17.745 19.000 0.007 0.000 0.918 83 A HN 2.358 nan 8.150 nan 0.000 0.594 84 G N 0.384 109.159 108.800 -0.042 0.000 3.655 84 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.219 84 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.219 84 G C 0.422 175.247 174.900 -0.126 0.000 0.933 84 G CA 0.214 45.283 45.100 -0.052 0.000 0.856 84 G HN 1.033 nan 8.290 nan 0.000 0.523 85 T N -0.351 114.138 114.554 -0.109 0.000 2.802 85 T HA 0.353 4.702 4.350 -0.001 0.000 0.305 85 T C 1.516 176.086 174.700 -0.216 0.000 1.053 85 T CA 0.318 62.339 62.100 -0.132 0.000 1.058 85 T CB 1.676 70.505 68.868 -0.065 0.000 0.988 85 T HN 0.168 nan 8.240 nan 0.000 0.539 86 c N 0.774 119.249 118.600 -0.208 0.000 2.457 86 c HA 0.119 4.688 4.570 -0.001 0.000 0.278 86 c C 3.151 177.135 174.090 -0.177 0.000 1.309 86 c CA 0.757 56.949 56.329 -0.229 0.000 1.735 86 c CB -1.760 40.650 42.510 -0.167 0.000 1.992 86 c HN 1.036 nan 8.230 nan 0.000 0.493 87 A N 0.367 123.127 122.820 -0.101 0.000 2.070 87 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 87 A C 2.101 179.595 177.584 -0.150 0.000 1.159 87 A CA 1.921 53.930 52.037 -0.046 0.000 0.656 87 A CB -0.378 18.670 19.000 0.081 0.000 0.800 87 A HN 0.559 nan 8.150 nan 0.000 0.453 88 R N -0.055 120.361 120.500 -0.139 0.000 2.090 88 R HA 0.119 4.458 4.340 -0.001 0.000 0.219 88 R C 1.769 177.947 176.300 -0.204 0.000 1.100 88 R CA 1.070 57.081 56.100 -0.147 0.000 0.991 88 R CB -0.555 29.694 30.300 -0.085 0.000 0.893 88 R HN 0.366 nan 8.270 nan 0.000 0.443 89 I N 0.608 121.052 120.570 -0.209 0.000 2.069 89 I HA -0.280 3.889 4.170 -0.001 0.000 0.237 89 I C 2.150 178.129 176.117 -0.230 0.000 1.053 89 I CA 1.555 62.735 61.300 -0.200 0.000 1.311 89 I CB -0.947 36.911 38.000 -0.237 0.000 1.030 89 I HN 0.035 nan 8.210 nan 0.000 0.398 90 V N 0.642 120.382 119.914 -0.290 0.000 2.282 90 V HA -0.383 3.737 4.120 -0.001 0.000 0.249 90 V C 2.830 178.640 176.094 -0.473 0.000 1.057 90 V CA 2.124 64.212 62.300 -0.353 0.000 1.032 90 V CB -0.941 30.653 31.823 -0.382 0.000 0.645 90 V HN 0.640 nan 8.190 nan 0.000 0.447 91 c N 0.477 118.626 118.600 -0.752 0.000 2.413 91 c HA -0.206 4.364 4.570 -0.001 0.000 0.276 91 c C 2.508 176.379 174.090 -0.366 0.000 1.248 91 c CA 1.513 57.303 56.329 -0.900 0.000 1.742 91 c CB -1.363 40.694 42.510 -0.756 0.000 2.017 91 c HN 0.644 nan 8.230 nan 0.000 0.481 92 D N -0.395 119.857 120.400 -0.247 0.000 2.219 92 D HA -0.099 4.540 4.640 -0.001 0.000 0.205 92 D C 2.193 178.435 176.300 -0.097 0.000 0.970 92 D CA 1.413 55.333 54.000 -0.134 0.000 0.851 92 D CB -0.385 40.355 40.800 -0.100 0.000 0.943 92 D HN 0.582 nan 8.370 nan 0.000 0.488 93 c N 1.073 119.610 118.600 -0.105 0.000 2.429 93 c HA -0.110 4.459 4.570 -0.001 0.000 0.277 93 c C 2.287 176.369 174.090 -0.012 0.000 1.262 93 c CA 0.458 56.760 56.329 -0.045 0.000 1.733 93 c CB -0.535 41.978 42.510 0.005 0.000 2.010 93 c HN 0.305 nan 8.230 nan 0.000 0.483 94 D N 0.053 120.398 120.400 -0.091 0.000 2.123 94 D HA -0.081 4.559 4.640 -0.001 0.000 0.200 94 D C 2.264 178.531 176.300 -0.054 0.000 0.976 94 D CA 0.787 54.676 54.000 -0.186 0.000 0.831 94 D CB -0.524 40.176 40.800 -0.167 0.000 0.974 94 D HN 0.465 nan 8.370 nan 0.000 0.469 95 R N 0.558 121.023 120.500 -0.058 0.000 2.080 95 R HA -0.149 4.191 4.340 -0.001 0.000 0.236 95 R C 2.133 178.431 176.300 -0.004 0.000 1.137 95 R CA 2.288 58.371 56.100 -0.027 0.000 0.943 95 R CB -0.468 29.809 30.300 -0.038 0.000 0.846 95 R HN 0.291 nan 8.270 nan 0.000 0.431 96 T N -2.031 112.523 114.554 -0.000 0.000 2.915 96 T HA 0.044 4.393 4.350 -0.001 0.000 0.269 96 T C 1.904 176.634 174.700 0.051 0.000 1.071 96 T CA 0.921 63.038 62.100 0.028 0.000 1.132 96 T CB -0.182 68.702 68.868 0.028 0.000 0.878 96 T HN 0.362 nan 8.240 nan 0.000 0.479 97 A N 1.943 124.780 122.820 0.028 0.000 1.854 97 A HA 0.461 4.780 4.320 -0.001 0.000 0.214 97 A C 2.884 180.382 177.584 -0.143 0.000 1.192 97 A CA 1.613 53.643 52.037 -0.011 0.000 0.611 97 A CB -1.495 17.406 19.000 -0.165 0.000 0.832 97 A HN 0.723 nan 8.150 nan 0.000 0.442 98 A N -0.006 122.733 122.820 -0.134 0.000 1.892 98 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 98 A C 2.158 179.733 177.584 -0.016 0.000 1.188 98 A CA 1.711 53.637 52.037 -0.185 0.000 0.631 98 A CB -0.765 18.182 19.000 -0.089 0.000 0.822 98 A HN 0.485 nan 8.150 nan 0.000 0.447 99 L N -1.177 120.065 121.223 0.031 0.000 2.141 99 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 99 L C 2.772 179.707 176.870 0.109 0.000 1.094 99 L CA 1.140 56.018 54.840 0.063 0.000 0.763 99 L CB -0.697 41.393 42.059 0.052 0.000 0.908 99 L HN 0.678 nan 8.230 nan 0.000 0.437 100 c N -0.303 118.393 118.600 0.159 0.000 2.466 100 c HA -0.146 4.423 4.570 -0.001 0.000 0.278 100 c C 2.765 177.039 174.090 0.306 0.000 1.288 100 c CA 0.144 56.605 56.329 0.219 0.000 1.722 100 c CB -0.753 41.912 42.510 0.260 0.000 2.017 100 c HN 0.428 nan 8.230 nan 0.000 0.488 101 F N 1.672 121.635 119.950 0.021 0.000 2.126 101 F HA 0.050 4.577 4.527 -0.001 0.000 0.299 101 F C 2.571 178.371 175.800 -0.001 0.000 1.096 101 F CA 1.686 59.685 58.000 -0.001 0.000 1.255 101 F CB -1.450 37.465 39.000 -0.142 0.000 0.997 101 F HN 0.336 nan 8.300 nan 0.000 0.479 102 G N -0.678 108.223 108.800 0.168 0.000 2.422 102 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.218 102 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.218 102 G C 1.386 176.332 174.900 0.076 0.000 1.140 102 G CA 0.623 45.771 45.100 0.079 0.000 0.775 102 G HN 0.265 nan 8.290 nan 0.000 0.545 103 N N 0.472 119.224 118.700 0.086 0.000 2.322 103 N HA 0.105 4.844 4.740 -0.001 0.000 0.194 103 N C 0.056 175.605 175.510 0.066 0.000 1.126 103 N CA 0.087 53.177 53.050 0.066 0.000 0.845 103 N CB 0.627 39.150 38.487 0.060 0.000 0.976 103 N HN 0.076 nan 8.380 nan 0.000 0.475 104 S N 0.346 116.091 115.700 0.076 0.000 2.525 104 S HA 0.173 4.642 4.470 -0.001 0.000 0.290 104 S C 0.136 174.766 174.600 0.051 0.000 1.152 104 S CA -0.728 57.502 58.200 0.051 0.000 1.072 104 S CB 2.216 65.429 63.200 0.021 0.000 1.027 104 S HN 0.138 nan 8.310 nan 0.000 0.500 105 E N 1.356 121.578 120.200 0.036 0.000 2.366 105 E HA -0.024 4.325 4.350 -0.001 0.000 0.266 105 E C -1.292 175.321 176.600 0.022 0.000 1.015 105 E CA 0.046 56.471 56.400 0.042 0.000 0.906 105 E CB 0.315 30.032 29.700 0.028 0.000 0.979 105 E HN 0.579 nan 8.360 nan 0.000 0.443 106 Y N 6.263 126.526 120.300 -0.062 0.000 2.595 106 Y HA 0.243 4.793 4.550 -0.001 0.000 0.347 106 Y C -0.426 175.455 175.900 -0.031 0.000 1.025 106 Y CA -0.511 57.504 58.100 -0.142 0.000 1.295 106 Y CB 0.112 38.451 38.460 -0.201 0.000 1.147 106 Y HN 0.438 nan 8.280 nan 0.000 0.515 107 I N 6.744 127.194 120.570 -0.200 0.000 2.406 107 I HA -0.005 4.164 4.170 -0.001 0.000 0.293 107 I C 1.176 177.161 176.117 -0.220 0.000 1.101 107 I CA -0.022 61.178 61.300 -0.166 0.000 1.334 107 I CB 0.778 38.632 38.000 -0.244 0.000 1.421 107 I HN 0.646 nan 8.210 nan 0.000 0.513 108 E N 4.714 124.887 120.200 -0.044 0.000 2.147 108 E HA -0.220 4.129 4.350 -0.001 0.000 0.199 108 E C 2.105 178.625 176.600 -0.133 0.000 1.005 108 E CA 1.571 57.990 56.400 0.031 0.000 0.810 108 E CB -0.096 29.632 29.700 0.047 0.000 0.736 108 E HN 0.909 nan 8.360 nan 0.000 0.460 109 G N 0.279 108.916 108.800 -0.271 0.000 2.470 109 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.220 109 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.220 109 G C 1.171 175.830 174.900 -0.402 0.000 1.121 109 G CA 0.488 45.382 45.100 -0.343 0.000 0.766 109 G HN 0.283 nan 8.290 nan 0.000 0.553 110 H N -0.350 118.435 119.070 -0.476 0.000 2.551 110 H HA 0.157 4.712 4.556 -0.001 0.000 0.271 110 H C 0.999 175.736 175.328 -0.985 0.000 0.984 110 H CA 0.066 55.639 56.048 -0.793 0.000 1.164 110 H CB 0.295 29.480 29.762 -0.963 0.000 1.437 110 H HN 0.392 nan 8.280 nan 0.000 0.550 111 K N 1.413 121.508 120.400 -0.508 0.000 2.339 111 K HA 0.003 4.323 4.320 -0.001 0.000 0.286 111 K C 0.323 176.818 176.600 -0.175 0.000 1.050 111 K CA 0.062 56.210 56.287 -0.232 0.000 0.956 111 K CB 0.391 32.947 32.500 0.092 0.000 0.990 111 K HN 0.294 nan 8.250 nan 0.000 0.475 112 N N 2.667 121.281 118.700 -0.143 0.000 2.800 112 N HA -0.214 4.525 4.740 -0.001 0.000 0.250 112 N C -0.047 175.387 175.510 -0.125 0.000 1.078 112 N CA 0.265 53.253 53.050 -0.103 0.000 0.804 112 N CB -0.796 37.653 38.487 -0.063 0.000 1.135 112 N HN 0.741 nan 8.380 nan 0.000 0.565 113 I N 1.099 121.545 120.570 -0.207 0.000 3.110 113 I HA -0.196 3.974 4.170 -0.001 0.000 0.305 113 I C 0.608 176.682 176.117 -0.072 0.000 1.232 113 I CA 0.594 61.753 61.300 -0.235 0.000 1.431 113 I CB 0.303 38.066 38.000 -0.394 0.000 1.320 113 I HN 0.167 nan 8.210 nan 0.000 0.583 114 D N 4.856 125.301 120.400 0.074 0.000 2.339 114 D HA 0.069 4.708 4.640 -0.001 0.000 0.256 114 D C 0.851 177.269 176.300 0.197 0.000 1.214 114 D CA -0.007 54.095 54.000 0.169 0.000 0.877 114 D CB 1.295 42.238 40.800 0.238 0.000 1.111 114 D HN 0.548 nan 8.370 nan 0.000 0.478 115 T N 2.900 117.493 114.554 0.065 0.000 2.777 115 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 115 T C 1.805 176.513 174.700 0.014 0.000 1.040 115 T CA 1.402 63.517 62.100 0.025 0.000 1.141 115 T CB -0.142 68.714 68.868 -0.021 0.000 0.868 115 T HN 0.558 nan 8.240 nan 0.000 0.444 116 A N 1.141 123.961 122.820 0.000 0.000 2.015 116 A HA -0.030 4.290 4.320 -0.001 0.000 0.219 116 A C 2.277 179.817 177.584 -0.073 0.000 1.163 116 A CA 1.437 53.455 52.037 -0.031 0.000 0.646 116 A CB -0.424 18.558 19.000 -0.029 0.000 0.806 116 A HN 0.395 nan 8.150 nan 0.000 0.448 117 R N -1.905 118.536 120.500 -0.098 0.000 2.074 117 R HA 0.115 4.455 4.340 -0.001 0.000 0.218 117 R C 1.143 177.182 176.300 -0.435 0.000 1.137 117 R CA 1.093 57.002 56.100 -0.318 0.000 0.998 117 R CB -0.140 29.875 30.300 -0.475 0.000 0.895 117 R HN 0.458 nan 8.270 nan 0.000 0.442 118 F N -0.853 119.055 119.950 -0.070 0.000 2.776 118 F HA 0.175 4.701 4.527 -0.002 0.000 0.300 118 F C 0.444 176.189 175.800 -0.092 0.000 1.116 118 F CA -0.298 57.651 58.000 -0.086 0.000 1.375 118 F CB 0.722 39.654 39.000 -0.113 0.000 1.109 118 F HN -0.005 nan 8.300 nan 0.000 0.585 119 c N 1.731 120.357 118.600 0.043 0.000 3.276 119 c HA 0.444 5.013 4.570 -0.001 0.000 0.226 119 c C 0.141 174.218 174.090 -0.022 0.000 1.502 119 c CA -0.867 55.458 56.329 -0.007 0.000 1.488 119 c CB -1.310 41.166 42.510 -0.057 0.000 2.014 119 c HN 0.158 nan 8.230 nan 0.000 0.492 120 Q N 0.000 119.788 119.800 -0.021 0.000 2.315 120 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 120 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 120 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481